data_7X2 # _chem_comp.id 7X2 _chem_comp.name ;N'-(5-CHLORO-1,3-BENZODIOXOL-4-YL)-N-(3,4,5- TRIMETHOXYPHENYL)PYRIMIDINE-2,4-DIAMINE ; _chem_comp.type non-polymer _chem_comp.pdbx_type ? _chem_comp.formula "C20 H19 Cl N4 O5" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-06-27 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag ? _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 430.842 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 7X2 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 2VWW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 7X2 C1 C1 C 0 1 N N N 15.695 11.776 11.060 15.695 11.776 11.060 C1 7X2 1 7X2 O2 O2 O 0 1 N N N 14.416 11.771 10.430 14.416 11.771 10.430 O2 7X2 2 7X2 C3 C3 C 0 1 Y N N 13.744 10.586 10.478 13.744 10.586 10.478 C3 7X2 3 7X2 C4 C4 C 0 1 Y N N 14.240 9.425 11.045 14.240 9.425 11.045 C4 7X2 4 7X2 C5 C5 C 0 1 Y N N 13.457 8.259 11.025 13.457 8.259 11.025 C5 7X2 5 7X2 N6 N6 N 0 1 N N N 13.967 7.103 11.600 13.967 7.103 11.600 N6 7X2 6 7X2 C7 C7 C 0 1 Y N N 13.306 5.920 11.861 13.306 5.920 11.861 C7 7X2 7 7X2 N8 N8 N 0 1 Y N N 14.065 4.904 12.279 14.065 4.904 12.279 N8 7X2 8 7X2 C9 C9 C 0 1 Y N N 13.558 3.725 12.596 13.558 3.725 12.596 C9 7X2 9 7X2 C10 C10 C 0 1 Y N N 12.209 3.554 12.452 12.209 3.554 12.452 C10 7X2 10 7X2 C11 C11 C 0 1 Y N N 11.400 4.626 12.003 11.400 4.626 12.003 C11 7X2 11 7X2 N12 N12 N 0 1 N N N 10.015 4.478 11.849 10.015 4.478 11.849 N12 7X2 12 7X2 C13 C13 C 0 1 Y N N 9.331 3.305 12.241 9.331 3.305 12.241 C13 7X2 13 7X2 C14 C14 C 0 1 Y N N 9.241 2.939 13.595 9.241 2.939 13.595 C14 7X2 14 7X2 O15 O15 O 0 1 N N N 9.716 3.571 14.710 9.716 3.571 14.710 O15 7X2 15 7X2 C16 C16 C 0 1 N N N 9.672 2.569 15.746 9.672 2.569 15.746 C16 7X2 16 7X2 O17 O17 O 0 1 N N N 8.624 1.657 15.349 8.624 1.657 15.349 O17 7X2 17 7X2 C18 C18 C 0 1 Y N N 8.580 1.767 13.977 8.580 1.767 13.977 C18 7X2 18 7X2 C19 C19 C 0 1 Y N N 8.000 0.939 13.014 8.000 0.939 13.014 C19 7X2 19 7X2 C20 C20 C 0 1 Y N N 8.110 1.287 11.655 8.110 1.287 11.655 C20 7X2 20 7X2 C21 C21 C 0 1 Y N N 8.748 2.468 11.282 8.748 2.468 11.282 C21 7X2 21 7X2 CL1 CL1 CL 0 0 N N N 8.873 2.907 9.613 8.873 2.907 9.613 CL1 7X2 22 7X2 N23 N23 N 0 1 Y N N 11.986 5.799 11.729 11.986 5.799 11.729 N23 7X2 23 7X2 C24 C24 C 0 1 Y N N 12.219 8.222 10.417 12.219 8.222 10.417 C24 7X2 24 7X2 C25 C25 C 0 1 Y N N 11.721 9.366 9.837 11.721 9.366 9.837 C25 7X2 25 7X2 O26 O26 O 0 1 N N N 10.480 9.314 9.251 10.480 9.314 9.251 O26 7X2 26 7X2 C27 C27 C 0 1 N N N 10.499 8.513 8.078 10.499 8.513 8.078 C27 7X2 27 7X2 C28 C28 C 0 1 Y N N 12.482 10.549 9.874 12.482 10.549 9.874 C28 7X2 28 7X2 O29 O29 O 0 1 N N N 12.033 11.706 9.310 12.033 11.706 9.310 O29 7X2 29 7X2 C30 C30 C 0 1 N N N 10.832 12.075 9.984 10.832 12.075 9.984 C30 7X2 30 7X2 H1C1 1H1C H 0 0 N N N 16.483 11.777 10.292 16.483 11.777 10.292 H1C1 7X2 31 7X2 H1C2 2H1C H 0 0 N N N 15.792 12.675 11.686 15.792 12.675 11.686 H1C2 7X2 32 7X2 H1C3 3H1C H 0 0 N N N 15.797 10.879 11.688 15.797 10.879 11.688 H1C3 7X2 33 7X2 H4 H4 H 0 1 N N N 15.220 9.416 11.499 15.220 9.416 11.499 H4 7X2 34 7X2 H6 H6 H 0 1 N N N 14.933 7.131 11.857 14.933 7.131 11.857 H6 7X2 35 7X2 H24 H24 H 0 1 N N N 11.648 7.306 10.397 11.648 7.306 10.397 H24 7X2 36 7X2 H9 H9 H 0 1 N N N 14.187 2.925 12.956 14.187 2.925 12.956 H9 7X2 37 7X2 H10 H10 H 0 1 N N N 11.759 2.599 12.681 11.759 2.599 12.681 H10 7X2 38 7X2 H12 H12 H 0 1 N N N 9.492 5.230 11.447 9.492 5.229 11.447 H12 7X2 39 7X2 H161 1H16 H 0 0 N N N 10.637 2.047 15.828 10.637 2.047 15.828 H161 7X2 40 7X2 H162 2H16 H 0 0 N N N 9.476 3.011 16.734 9.476 3.011 16.734 H162 7X2 41 7X2 H19 H19 H 0 1 N N N 7.474 0.043 13.308 7.474 0.043 13.308 H19 7X2 42 7X2 H20 H20 H 0 1 N N N 7.698 0.636 10.898 7.698 0.636 10.898 H20 7X2 43 7X2 H271 1H27 H 0 0 N N N 10.504 9.162 7.190 10.504 9.162 7.190 H271 7X2 44 7X2 H272 2H27 H 0 0 N N N 11.402 7.885 8.078 11.402 7.885 8.078 H272 7X2 45 7X2 H273 3H27 H 0 0 N N N 9.606 7.872 8.058 9.606 7.872 8.058 H273 7X2 46 7X2 H301 1H30 H 0 0 N N N 11.030 12.170 11.062 11.030 12.170 11.062 H301 7X2 47 7X2 H302 2H30 H 0 0 N N N 10.472 13.037 9.591 10.472 13.037 9.591 H302 7X2 48 7X2 H303 3H30 H 0 0 N N N 10.067 11.302 9.819 10.067 11.302 9.819 H303 7X2 49 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 7X2 C1 O2 SING N N 1 7X2 O2 C3 SING N N 2 7X2 C3 C4 SING Y N 3 7X2 C3 C28 DOUB Y N 4 7X2 C4 C5 DOUB Y N 5 7X2 C5 N6 SING N N 6 7X2 C5 C24 SING Y N 7 7X2 N6 C7 SING N N 8 7X2 C7 N8 SING Y N 9 7X2 C7 N23 DOUB Y N 10 7X2 N8 C9 DOUB Y N 11 7X2 C9 C10 SING Y N 12 7X2 C10 C11 DOUB Y N 13 7X2 C11 N12 SING N N 14 7X2 C11 N23 SING Y N 15 7X2 N12 C13 SING N N 16 7X2 C13 C14 SING Y N 17 7X2 C13 C21 DOUB Y N 18 7X2 C14 O15 SING N N 19 7X2 C14 C18 DOUB Y N 20 7X2 O15 C16 SING N N 21 7X2 C16 O17 SING N N 22 7X2 O17 C18 SING N N 23 7X2 C18 C19 SING Y N 24 7X2 C19 C20 DOUB Y N 25 7X2 C20 C21 SING Y N 26 7X2 C21 CL1 SING N N 27 7X2 C24 C25 DOUB Y N 28 7X2 C25 O26 SING N N 29 7X2 C25 C28 SING Y N 30 7X2 O26 C27 SING N N 31 7X2 C28 O29 SING N N 32 7X2 O29 C30 SING N N 33 7X2 C1 H1C1 SING N N 34 7X2 C1 H1C2 SING N N 35 7X2 C1 H1C3 SING N N 36 7X2 C4 H4 SING N N 37 7X2 N6 H6 SING N N 38 7X2 C24 H24 SING N N 39 7X2 C9 H9 SING N N 40 7X2 C10 H10 SING N N 41 7X2 N12 H12 SING N N 42 7X2 C16 H161 SING N N 43 7X2 C16 H162 SING N N 44 7X2 C19 H19 SING N N 45 7X2 C20 H20 SING N N 46 7X2 C27 H271 SING N N 47 7X2 C27 H272 SING N N 48 7X2 C27 H273 SING N N 49 7X2 C30 H301 SING N N 50 7X2 C30 H302 SING N N 51 7X2 C30 H303 SING N N 52 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 7X2 SMILES ACDLabs 10.04 "Clc1ccc4OCOc4c1Nc2nc(ncc2)Nc3cc(OC)c(OC)c(OC)c3" 7X2 SMILES_CANONICAL CACTVS 3.341 "COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC" 7X2 SMILES CACTVS 3.341 "COc1cc(Nc2nccc(Nc3c(Cl)ccc4OCOc34)n2)cc(OC)c1OC" 7X2 SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X2 SMILES "OpenEye OEToolkits" 1.5.0 "COc1cc(cc(c1OC)OC)Nc2nccc(n2)Nc3c(ccc4c3OCO4)Cl" 7X2 InChI InChI 1.03 "InChI=1S/C20H19ClN4O5/c1-26-14-8-11(9-15(27-2)18(14)28-3)23-20-22-7-6-16(25-20)24-17-12(21)4-5-13-19(17)30-10-29-13/h4-9H,10H2,1-3H3,(H2,22,23,24,25)" 7X2 InChIKey InChI 1.03 HMKLUOPMOJOUDZ-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 7X2 "SYSTEMATIC NAME" ACDLabs 10.04 "N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine" 7X2 "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 7X2 "Create component" 2008-06-27 EBI 7X2 "Modify aromatic_flag" 2011-06-04 RCSB 7X2 "Modify descriptor" 2011-06-04 RCSB #